2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine

C24H35ClN4O4S — CID 42724122

IUPAC2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
SMILESCCN(CCN1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C24H35ClN4O4S/c1-4-26(17-18-5-6-19-15-21(18)24(19,2)3)9-10-27-11-13-28(14-12-27)34(32,33)20-7-8-22(25)23(16-20)29(30)31/h5,7-8,16,19,21H,4,6,9-15,17H2,1-3H3
InChIKeyXSTGESUZFQZGHW-UHFFFAOYSA-N
MW511.09 g/mol
LogP3.87
Rot. Bonds9

About 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine

2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine (PubChem CID 42724122) has the molecular formula C24H35ClN4O4S and a molecular weight of 511.09 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
PubChem CID42724122
Molecular FormulaC24H35ClN4O4S
Molecular Weight511.09 g/mol
Exact Mass510.21
IUPAC Name2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
SMILESCCN(CCN1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C24H35ClN4O4S/c1-4-26(17-18-5-6-19-15-21(18)24(19,2)3)9-10-27-11-13-28(14-12-27)34(32,33)20-7-8-22(25)23(16-20)29(30)31/h5,7-8,16,19,21H,4,6,9-15,17H2,1-3H3
InChIKeyXSTGESUZFQZGHW-UHFFFAOYSA-N
XLogP3.87
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.09
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
CID 42724121
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2,2-dimethylpropanamide
CID 42724711
2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone
CID 42724104
3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea
CID 42708554
(3,5-dimethoxyphenyl)-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]methanone
CID 42724108
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 42723991
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(ethylcarbamoyl)amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 42708868
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
The IUPAC name of 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine (CID 42724122) is 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine.
What is the SMILES notation for 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
The canonical SMILES for 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine is CCN(CCN1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)CC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
The InChIKey is XSTGESUZFQZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O4S/c1-4-26(17-18-5-6-19-15-21(18)24(19,2)3)9-10-27-11-13-28(14-12-27)34(32,33)20-7-8-22(25)23(16-20)29(30)31/h5,7-8,16,19,21H,4,6,9-15,17H2,1-3H3.
What are the key properties of 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine has a molecular weight of 511.09 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine is sourced from PubChem (CID 42724122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).